ChemSpider 2D Image | MFCD01950811 | C23H23N5O5

MFCD01950811

  • Molecular FormulaC23H23N5O5
  • Average mass449.459 Da
  • Monoisotopic mass449.169922 Da
  • ChemSpider ID2165676

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-[(Z)-1-[[[3-(1H-imidazol-1-yl)propyl]amino]carbonyl]-2-(4-methoxyphenyl)ethenyl]-4-nitro- [ACD/Index Name]
MFCD01950811
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-1-(4-methoxyphenyl)-3-oxo-1-propen-2-yl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-1-(4-methoxyphenyl)-3-oxo-1-propen-2-yl]-4-nitrobenzamide [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-1-(4-méthoxyphényl)-3-oxo-1-propén-2-yl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
N-[(1Z)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
N-[(Z)-1-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-2-(4-methoxyphenyl)ethenyl]-4-nitrobenzamide
(2Z)-N-(3-imidazolylpropyl)-3-(4-methoxyphenyl)-2-[(4-nitrophenyl)carbonylamino]prop-2-enamide
(2Z)-N-[3-(1H-imidazol-1-yl)propyl]-3-(4-methoxyphenyl)-2-[(4-nitrophenyl)formamido]prop-2-enamide
374091-08-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02234294 [DBID]
BIM-0004796.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 844.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 122.7±3.0 kJ/mol
    Flash Point: 464.5±34.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 122.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.44
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 13.13
    ACD/KOC (pH 7.4): 199.28
    Polar Surface Area: 131 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 347.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-018  (Modified Grain method)
    Subcooled liquid VP: 1.02E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.326
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.828 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -16.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.8518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8698  (months      )
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4606
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.36E-012 Pa (1.02E-014 mm Hg)
  Log Koa (Koawin est  ): 19.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+006 
       Octanol/air (Koa) model:  7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7231 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.059E+004
      Log Koc:  4.608 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.702 (BCF = 50.36)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+015  hours   (4.577E+013 days)
    Half-Life from Model Lake : 1.198E+016  hours   (4.993E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00131         2.26         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.344           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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